SCHEMBL5102012

SCHEMBL5102012

O=[N+]([O-])C(Cc1cccc(F)c1)NC1CCN(Cc2ccccc2)CC1

nearest known ligand 0.57

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
SIGMAR1 Q99720 9/20 0.57
ALDH1A1 P00352 1/20 0.54
POLB P06746 1/20 0.54
KMT2A Q03164 1/20 0.54
MAPK1 P28482 3/20 0.48
BCHE P06276 3/20 0.47
ACHE P22303 3/20 0.47
BACE1 P56817 3/20 0.47
MAPT P10636 1/20 0.47
PKM P14618 1/20 0.47
RAB9A P51151 1/20 0.47
NPSR1 Q6W5P4 1/20 0.46
TMEM97 Q5BJF2 1/20 0.46

Click a target to see other patent compounds predicted against it — the reverse direction, in place.

Similar compounds — the chemically nearest patent molecules

Nearest neighbours by Morgan-fingerprint cosine across the patent-compound collection, with each neighbour's top predicted target and the predicted targets it shares with this molecule.

Compoundsimilaritytop predictedshared targets
SCHEMBL4046485 0.89 MAPK1 (0.56) SIGMAR1KMT2AMAPK1BCHEACHE
SCHEMBL4049107 0.81 SIGMAR1 (0.60) SIGMAR1ALDH1A1POLBKMT2ABCHE
SCHEMBL2101372 0.75 POLB (0.42) SIGMAR1POLBKMT2ARAB9A
SCHEMBL5871316 0.72 KDM4E (0.69) SIGMAR1ALDH1A1POLBKMT2ABCHE
SCHEMBL3288703 0.72 MAPK1 (0.78) SIGMAR1ALDH1A1POLBKMT2AMAPK1
SCHEMBL8035649 0.71 SIGMAR1 (1.00) SIGMAR1
SCHEMBL12677054 0.70 KMT2A (1.00) SIGMAR1ALDH1A1POLBKMT2ARAB9A
SCHEMBL16225922 0.70 ALDH1A1 (0.74) SIGMAR1ALDH1A1KMT2A
SCHEMBL8155639 0.70 SIGMAR1 (0.63) SIGMAR1ALDH1A1POLBKMT2ABCHE
SCHEMBL16226357 0.69 SLC6A3 (0.66) SIGMAR1ALDH1A1BCHEACHEBACE1

Similarity is cosine over the 2,048-bit Morgan fingerprint (≈ Tanimoto). Identical fingerprints score 1.00.

Patent provenance — the patents this molecule appears in, and who filed them

Claimed or disclosed in 3 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2013214-B1 CONSTRAINED COMPOUNDS AS CGRP-RECEPTOR ANTAGONISTS BRISTOL MYERS SQUIBB CO (US) 2015-06-24 EP disclosed
US-7470680-B2 Constrained compounds as CGRP-receptor antagonists BRISTOL-MYERS SQUIBB COMPANY (US) 2008-12-30 US disclosed
US-20070259851-A1 CONSTRAINED COMPOUNDS AS CGRP-RECEPTOR ANTAGONISTS BRISTOL-MYERS SQUIBB COMPANY 2007-11-08 US disclosed

Patent text — is the patent's own abstract consistent with the prediction?

For each of this compound's patents that has machine-readable text (1 of them — usually the abstract, not the full specification), we ask MedCPT which protein the text reads most about, and where the chemistry-predicted target lands among 4885 human targets. A high rank means the patent's own wording is consistent with the prediction — a weak, independent signal, not proof of activity.

PatentTitleText reads most aboutPredicted target · text-rank
US-20070259851-A1 CONSTRAINED COMPOUNDS AS CGRP-RECEPTOR ANTAGONISTS CALCR, BDKRB2, CALCRL SIGMAR1 907/4885ALDH1A1 3451/4885POLB 3259/4885

“Text reads most about” is the patent abstract's nearest protein in MedCPT space (background-debiased). Only ~1.4% of patents have machine-readable text, so most compounds won't have this panel.